GENERAL INFO

Title: /49 49_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.598622702 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1162 2.7927 -0.3159 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6590 -116.2948 -95.1820 15.7992 -2.7082 5.2570

JOB |

Energies

Energy Value Units
SCF Done: -734.598622702 Eh
Zero-point correction 0.344755 Eh
Thermal correction to Energy 0.362613 Eh
Thermal correction to Enthalpy 0.363557 Eh
Thermal correction to Gibbs Free Energy 0.296096 Eh
Sum of electronic and zero-point Energies -734.253867 Eh
Sum of electronic and thermal Energies -734.236010 Eh
Sum of electronic and thermal Enthalpies -734.235066 Eh
Sum of electronic and thermal Free Energies -734.302526 Eh

Spin

S^2

S**2 before annihilation = 0.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1162 2.7927 -0.3159 5.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6590 -116.2948 -95.1820 15.7992 -2.7082 5.2570

JOB |

Energies

Energy Value Units
SCF Done: -735.395506187 Eh

Energy Value Units
HF -735.3955062 Eh

Spin

S^2

S**2 before annihilation = 0.7779

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3515 2.6432 -0.3034 5.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3413 -116.9869 -95.7461 15.1083 -2.5933 5.2432

Report data Creative Commons License
This HTML file Creative Commons License